Title: | 000054358 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/34821 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 5 Cl 1 O 4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1029.94937205 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.0801 | -0.4743 | 0.0004 | 2.1335 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.8402 | -81.1532 | -77.0781 | 7.6820 | -0.0005 | -0.0019 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1029.94936870 | Eh |
Zero-point correction | 0.110184 | Eh |
Thermal correction to Energy | 0.121089 | Eh |
Thermal correction to Enthalpy | 0.122033 | Eh |
Thermal correction to Gibbs Free Energy | 0.073156 | Eh |
Sum of electronic and zero-point Energies | -1029.839184 | Eh |
Sum of electronic and thermal Energies | -1029.828280 | Eh |
Sum of electronic and thermal Enthalpies | -1029.827336 | Eh |
Sum of electronic and thermal Free Energies | -1029.876212 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.9338 | 0.9021 | -0.0004 | 2.1338 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.5027 | -83.1402 | -77.0788 | -2.9059 | 0.0008 | -0.0018 |